rel-(6aS,12aS)-6a,12a-Dihydro-6H-[1,3]dioxolo[4',5':5,6]benzofuro[3,2-c]chromen-3-ol

Introduction

CAS No. :	19908-48-6	MDL No. :	MFCD00270457
Formula :	C16H12O5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	284.26	Pubchem ID :	-
Synonyms :	DL-​Maackiain;Demethylpterocarpin;Inermin	Chemical Name :	rel-(6aS,12aS)-6a,12a-Dihydro-6H-[1,3]dioxolo[4',5':5,6]benzofuro[3,2-c]chromen-3-ol

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.25
Num. rotatable bonds :	0
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	72.74
TPSA :	57.15 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.18 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.77
Log Po/w (XLOGP3) :	2.61
Log Po/w (WLOGP) :	2.41
Log Po/w (MLOGP) :	1.71
Log Po/w (SILICOS-IT) :	2.6
Consensus Log Po/w :	2.42

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-3.67
Solubility :	0.0608 mg/ml ; 0.000214 mol/l
Class :	Soluble
Log S (Ali) :	-3.46
Solubility :	0.0986 mg/ml ; 0.000347 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.93
Solubility :	0.0333 mg/ml ; 0.000117 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.7

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338-P273	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335-H410	Packing Group:	N/A
GHS Pictogram:

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